Phenothrin_RR_CONF548_octanol

Title:	Phenothrin_RR_CONF548_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461835
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF548_octanol
O	-0.893625	-0.969309	-1.450606
O	-1.475843	-0.097672	0.521669
O	3.686283	1.903966	1.133879
C	-2.424978	-3.087195	0.968552
C	-3.592565	-2.178259	0.787151
C	-2.470309	-2.142642	-0.227442
C	-2.576873	-4.551478	0.634655
C	-1.462721	-2.837527	2.103448
C	-4.933447	-2.685278	0.393555
C	-1.587226	-0.968002	-0.309076
C	-5.784127	-2.057401	-0.422315
C	-7.122756	-2.642247	-0.753325
C	-5.485020	-0.743208	-1.074560
C	0.070527	0.065670	-1.631776
C	1.281343	-0.120443	-0.759803
C	1.897002	0.995154	-0.207662
C	1.814468	-1.386846	-0.533504
C	3.058874	0.845832	0.540310
C	2.955487	-1.524024	0.241908
C	3.591863	-0.412629	0.774666
C	3.789543	3.107669	0.494428
C	3.714598	4.244430	1.287718
C	4.022471	3.212957	-0.872231
C	3.872049	5.495044	0.707988
C	4.163940	4.471498	-1.439597
C	4.090051	5.616350	-0.657419
H	-3.601219	-1.320434	1.456321
H	-2.663339	-2.628245	-1.177656
H	-1.608005	-4.992144	0.391216
H	-3.239042	-4.723249	-0.214269
H	-2.981125	-5.101259	1.487804
H	-1.418747	-1.794077	2.411244
H	-0.450522	-3.153251	1.838678
H	-1.768819	-3.419582	2.976422
H	-5.242052	-3.631909	0.829096
H	-7.279825	-3.610997	-0.278581
H	-7.235916	-2.774268	-1.832948
H	-7.932046	-1.977843	-0.438632
H	-5.455124	-0.848156	-2.162909
H	-4.540321	-0.306804	-0.754817
H	-6.275037	-0.018659	-0.859950
H	-0.377219	1.049951	-1.475713
H	0.350954	-0.001685	-2.684336
H	1.462686	1.975941	-0.363433
H	1.347486	-2.267992	-0.955013
H	3.366907	-2.508530	0.423791
H	4.489551	-0.520099	1.370422
H	3.538676	4.148725	2.351961
H	4.098277	2.330709	-1.495295
H	3.815596	6.378748	1.330538
H	4.341091	4.552278	-2.504534
H	4.204778	6.593476	-1.107822

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.335730
O1	C14	1.426041
O2	C10	1.208312
O3	C21	1.366917
O3	C18	1.365875
C4	C5	1.490748
C4	C8	1.508728
C4	C7	1.509531
C4	C6	1.524676
C5	H27	1.087992
C5	C6	1.513316
C5	C9	1.486590
C6	C10	1.471828
C6	H28	1.084425
C7	H31	1.092493
C7	H30	1.090250
C7	H29	1.091858
C8	H33	1.092855
C8	H34	1.092963
C8	H32	1.088788
C9	H35	1.086758
C9	C11	1.335489
C11	C13	1.497328
C11	C12	1.497845
C12	H37	1.093536
C12	H36	1.090197
C12	H38	1.093350
C13	H39	1.093806
C13	H41	1.093232
C13	H40	1.088641
C14	C15	1.503679
C14	H42	1.092539
C14	H43	1.091356
C15	C16	1.388687
C15	C17	1.392555
C16	C18	1.389858
C16	H44	1.083900
C17	H45	1.082664
C17	C19	1.386364
C18	C20	1.386623
C19	H46	1.082405
C19	C20	1.387085
C20	H47	1.082737
C21	C22	1.388219
C21	C23	1.390359
C22	H48	1.082923
C22	C24	1.387412
C23	C25	1.387747
C23	H49	1.082736
C24	H50	1.082445
C24	C26	1.388012
C25	H51	1.082589
C25	C26	1.388506
C26	H52	1.082035

Solvation input


CPCM Dielectric	-0.02537151Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86905963	Eh
Nuclear Repulsion	2190.05779282	Eh
Electronic Energy	-3307.92685245	Eh
One Electron Energy	-5869.87631563	Eh
Two Electron Energy	2561.94946318	Eh
Potential Energy	-2230.66733246	Eh
Kinetic Energy	1112.79827283	Eh
Virial Ratio	2.00455679
Dispersion correction	-0.024205356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.13842	28.80077	-0.33766
y	-17.63836	17.05013	-0.58823
z	-1.51223	0.27699	-1.23525
μ [Debye]			3.58191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86905963	Eh
Final Single Point Energy	-1117.89326498
CPCM Dielectric	-0.02537151	Eh
Nuclear Repulsion	2190.05779282	Eh
Dispersion correction	-0.024205356	Eh

Report data

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